Blogs about: Kimia Komputasi

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enable large page linux, enhance openblas performance

Assalamu’alaikum warahmatullahi wabarakatuh.. Kemarin kita telah mencoba bagaimana menginstall openblas, nah sekarang kita akan mencoba men-setting linux agar bisa lebih cepat lagi dalam mengerj… more →

neax502 simple blog

enable large page linux, enhance openblas performance

neax502 wrote 3 days ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Kemarin kita telah mencoba bagaimana menginstall … more →

Tags: GNU/Linux, computational chemistry free software, NWChem, Kluster, OpenBlas, large page linux, boost openblas, computatinal chemistry, gotoblas

install openblas library linux and linking with NWChem — 1 comment

neax502 wrote 1 week ago: Assalamu’alaikum warahmatullahi wabarkatuh.. Ketemu lagi nih, hehe setelah lama gak update, se … more →

Tags: GNU/Linux, Linux, Gfortran, NWChem, computational chemistry, Intel Fortran Compiler, OpenBlas, install openblas, blas opt

install scalapack library MKL intel fortran linux

neax502 wrote 1 week ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Scalapack atau Scalable LAPACK adalah library da … more →

Tags: GNU/Linux, Linux, OpenMPI, mkl, install scalapack, scalapack, HPC, FORTRAN, intel fortran computational chemistry

compiling NWChem 6.3

neax502 wrote 2 weeks ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Kabar baik bagi para pecinta kimia komputasi bah … more →

Tags: GNU/Linux, Debian, Linux, basic building nwchem, computational chemistry free software, Intel Fortran, ifort, computational chemistry, nwchem 6.3

compile nwchem with openmpi, python, fftw3 — 1 comment

neax502 wrote 3 weeks ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Sebenarnya aku tidak terlalu tertarik mengkompil … more →

Tags: GNU/Linux, compile nwchem fftw3, compile nwchem intel foftran, compile nwchem openmpi, computational chemistry, computational chemistry free software, fftw3, free software kimia komputasi, ifort

FAQ : soal-soal ujian kuliah simulasi molekular

neax502 wrote 1 month ago: Assalamualaikum warahmatullahi wabarakatuh.. Simulasi molekular termasuk ke dalam mata kuliah langka … more →

Tags: simulasi molekular, computational chemistry, Contoh Soal Ujian, kuliah simulasi molekular, soal ujian simulasi molekular, kisi-kisi ujian simulasi molekular, Simulasi Komputer, Soal Ujian

FAQ : soal-soal ujian kimia komputasi

neax502 wrote 1 month ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Salah satu trik menghadapi ujian baik itu ujian … more →

Tags: computational chemistry, hyperchem, Kuliah kimia, soal ujian kimia komputasi, Contoh Soal Ujian, ujian kimia komputasi, kisi-kisi ujian kimia komputasi, program hyperchem, analisis data

pendekatan empirik politzer high energetic dense material

neax502 wrote 1 month ago: Assalamu’alaikum warahmatullahi wabarakatuh Pada tulisan yang lalu kita telah membahas bagaima … more →

Tags: computational chemistry, kamlet-jacobs, hedm. high energetic material, Politzer, kecepatan detonasi, detonation properties, panas sublimasi politzer, Densitas, Empiris

basic step extraction by DFT

neax502 wrote 1 month ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Kali ini aku ingin membahas tentang ekstraksi ca … more →

Tags: DFT, solvation, computational chemistry, HF, extraction, ekstraksi, extraction by DFT, implicit solvation, solvasi

sekilas tentang hybrid functional ,Minnesota functional

neax502 wrote 1 month ago: Keluarga Minnesotta merupakan sebutan untuk fungsional yang dibuat oleh Truhlar dkk. di Universitas … more →

Tags: GNU/Linux, DFT, ab initio, metode kimia komputasi, computational chemistry, HF, Hartree Fock, m'06, minnesota functional

sekilas hybrid functional DFT B3LYP

neax502 wrote 1 month ago: Assalamu’alaikum warahmatullahi wabarakatuh.. DFT (density functional theory) merupakan metode … more →

Tags: metode kimia komputasi, lda, b3lyp, b3pw91, computational chemistry, Density Functional Theory, DT, HYBRID, functional. density functional theory

build fmo input using facio

neax502 wrote 1 month ago: Saat ini kita telah memasuki bahasan terakhir tentang bagaimana membuat input FMO. Di kesempatan ini … more →

Tags: GNU/Linux, Gamess, Windows, computational chemistry free software, computational chemistry, Facio, fmo tutorial, build fmo, fmo facio

build FMO input using fmoutil, simple example

neax502 wrote 1 month ago: Setelah dalam dua tulisan yang lalu kita membahas bagaimana cara membuat input sederhana FMO by hand … more →

Tags: GNU/Linux, Gamess, computational chemistry free software, Intel Fortran, computational chemistry, PDB, FMO, fragment molecular orbital, Protein

Index file test Gaussian 03

neax502 wrote 1 month ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Jika kalian bertanya mengapa di blog ini jarang … more →

Tags: GNU/Linux, Gaussian 03, Gaussian, computational chemistry, gaussian linux, Gaussian 09, Computational Chemistry Software, gaussian job, gaussian input

multilayer FMO (fragment molecular orbital), basic input example

neax502 wrote 2 months ago: Melanjutkan bahasan tentang FMO, kali ini kita akanc membahas bagaiman membuat input multilayer by h … more →

Tags: GNU/Linux, Gamess, ab initio, Basis Set, MP:2, computational chemistry, HF, FMO, fragment molecular orbital

Fragment molecular orbital (FMO) GAMESS, basic input — 1 comment

neax502 wrote 2 months ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Bahasan mengenai bagaimana melakukan perlakuan p … more →

Tags: GNU/Linux, Gamess, ab initio, molekul air, fragmen molecular orbital, FMO, comptutational chemistry, basic input fmo, fmo tutorial

diagram profil energi sederhana menggunakan LibreOffice Calc

neax502 wrote 2 months ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Dalam beberapa publikasi kimia komputasi selalu … more →

Tags: GNU/Linux, computational chemistry, diagram energi profile, libreoffice calc, Microsoft Excel, energy profile, simple energy profile, Mekanisme Reaksi, reaction mechanism

proton affinities Imidazole, simple example

neax502 wrote 2 months ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Reaksi transfer proton adalah salah satu proses … more →

Tags: GNU/Linux, Gamess, DFT, ab initio, b3lyp, computational chemistry, ionic liquid, afinitas proton, proton affinities

sekilas tentang Ionic Liquid — 1 comment

neax502 wrote 2 months ago: Assalamu’alaikum warahmatullahi wabarakatuh.. Selama kuliah mungkin kita jarang mendengar kata … more →

Tags: high energetic material, ionic liquid, Solvent, design ionic liquid, Green Chemistry, smart material, Ionik, anorganik


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